2-nitro-5-(pent-4-ynylamino)benzonitrile

C12H11N3O2 — CID 104843972

IUPAC2-nitro-5-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H11N3O2/c1-2-3-4-7-14-11-5-6-12(15(16)17)10(8-11)9-13/h1,5-6,8,14H,3-4,7H2
InChIKeyMNPUNNFHFHITDY-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.29
Rot. Bonds5

About 2-nitro-5-(pent-4-ynylamino)benzonitrile

2-nitro-5-(pent-4-ynylamino)benzonitrile (PubChem CID 104843972) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-nitro-5-(pent-4-ynylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(pent-4-ynylamino)benzonitrile
PubChem CID104843972
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-nitro-5-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H11N3O2/c1-2-3-4-7-14-11-5-6-12(15(16)17)10(8-11)9-13/h1,5-6,8,14H,3-4,7H2
InChIKeyMNPUNNFHFHITDY-UHFFFAOYSA-N
XLogP2.29
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
CID 115751952
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 113459934
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
5-(hex-5-ynylamino)-2-nitrobenzoic acid
CID 106213749
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(pent-4-ynylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(pent-4-ynylamino)benzonitrile (CID 104843972) is 2-nitro-5-(pent-4-ynylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(pent-4-ynylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(pent-4-ynylamino)benzonitrile is C#CCCCNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-nitro-5-(pent-4-ynylamino)benzonitrile?
The InChIKey is MNPUNNFHFHITDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-3-4-7-14-11-5-6-12(15(16)17)10(8-11)9-13/h1,5-6,8,14H,3-4,7H2.
What are the key properties of 2-nitro-5-(pent-4-ynylamino)benzonitrile?
2-nitro-5-(pent-4-ynylamino)benzonitrile has a molecular weight of 229.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(pent-4-ynylamino)benzonitrile is sourced from PubChem (CID 104843972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).